V3R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.36Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| F1 | C7 | sing | 1.35Å | 1.29Å | |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.48Å | |
| C4 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | F | sing | 1.35Å | 1.30Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C1 | N | sing | 1.47Å | 1.56Å | |
| C1 | C | sing | 1.53Å | 1.53Å | |
| C9 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| N | H12 | sing | 1.01Å | 1.00Å | |
| N | H13 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C7 | 118.4° | 120.0° |
| C6 | C5 | C4 | 121.2° | 120.1° |
| C6 | C5 | H3 | 119.4° | 120.0° |
| C5 | C6 | H4 | 120.8° | 120.0° |
| C6 | C7 | F1 | 119.7° | 120.0° |
| C6 | C7 | C8 | 120.7° | 119.9° |
| C7 | C6 | H4 | 120.8° | 120.0° |
| C5 | C4 | C3 | 117.9° | 120.0° |
| C5 | C4 | C9 | 121.3° | 120.1° |
| C4 | C5 | H3 | 119.4° | 119.9° |
| F1 | C7 | C8 | 119.6° | 120.1° |
| C7 | C8 | C9 | 120.9° | 119.9° |
| C7 | C8 | F | 118.7° | 120.1° |
| C3 | C4 | C9 | 120.8° | 119.9° |
| C4 | C3 | C2 | 108.5° | 109.5° |
| C4 | C3 | H5 | 109.7° | 109.5° |
| C4 | C3 | H6 | 109.7° | 109.4° |
| C4 | C9 | C8 | 117.5° | 120.0° |
| C4 | C9 | H1 | 121.3° | 120.1° |
| C3 | C2 | C1 | 107.4° | 109.5° |
| C2 | C3 | H5 | 109.7° | 109.5° |
| C2 | C3 | H6 | 109.7° | 109.5° |
| C3 | C2 | H7 | 110.0° | 109.5° |
| C3 | C2 | H8 | 110.0° | 109.5° |
| C9 | C8 | F | 120.4° | 120.0° |
| C8 | C9 | H1 | 121.2° | 120.0° |
| C2 | C1 | N | 109.0° | 109.5° |
| C2 | C1 | C | 111.1° | 109.4° |
| C2 | C1 | H2 | 109.2° | 109.4° |
| C1 | C2 | H7 | 110.0° | 109.4° |
| C1 | C2 | H8 | 110.0° | 109.4° |
| N | C1 | C | 109.5° | 109.5° |
| N | C1 | H2 | 108.8° | 109.5° |
| C1 | N | H12 | 109.5° | 111.0° |
| C1 | N | H13 | 109.5° | 111.0° |
| C | C1 | H2 | 109.2° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.4° | 109.5° |
| C1 | C | H11 | 109.5° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.4° |
| H7 | C2 | H8 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
| H9 | C | H11 | 109.4° | 109.5° |
| H10 | C | H11 | 109.5° | 109.4° |
| H12 | N | H13 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C7 | H4 | 180.0° | 179.9° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | F1 | 176.7° | 179.7° |
| C5 | C6 | C7 | C8 | 1.2° | 0.0° |
| C6 | C5 | C4 | C3 | 178.5° | 180.0° |
| C6 | C5 | C4 | C9 | 1.0° | 0.0° |
| C7 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | C7 | F1 | C8 | 178.0° | 179.7° |
| C6 | C7 | C8 | C9 | 1.6° | 0.0° |
| C6 | C7 | C8 | F | 177.1° | 180.0° |
| C7 | C6 | C5 | H3 | 179.9° | 180.0° |
| C5 | C4 | C3 | C9 | 179.5° | 180.0° |
| C5 | C4 | C3 | C2 | 160.0° | 90.0° |
| C5 | C4 | C9 | C8 | 0.6° | 0.0° |
| C5 | C4 | C9 | H1 | 179.4° | 180.0° |
| C4 | C5 | C6 | H4 | 179.9° | 180.0° |
| C5 | C4 | C3 | H5 | 40.1° | 150.0° |
| C5 | C4 | C3 | H6 | 80.2° | 30.0° |
| F1 | C7 | C8 | C9 | 176.3° | 179.7° |
| F1 | C7 | C8 | F | 5.0° | 0.3° |
| F1 | C7 | C6 | H4 | 3.3° | 0.2° |
| C7 | C8 | C9 | C4 | 0.7° | 0.0° |
| C7 | C8 | C9 | F | 178.7° | 180.0° |
| C7 | C8 | C9 | H1 | 179.3° | 180.0° |
| C8 | C7 | C6 | H4 | 178.8° | 179.9° |
| C4 | C3 | C2 | H5 | 119.8° | 120.1° |
| C4 | C3 | C2 | H6 | 119.8° | 120.0° |
| C3 | C4 | C9 | C8 | 178.9° | 180.0° |
| C4 | C3 | C2 | C1 | 147.0° | 179.9° |
| C3 | C4 | C9 | H1 | 1.1° | 0.0° |
| C3 | C4 | C5 | H3 | 1.5° | 0.0° |
| C4 | C3 | H5 | H6 | 120.4° | 120.0° |
| C4 | C3 | C2 | H7 | 93.3° | 60.1° |
| C4 | C3 | C2 | H8 | 27.3° | 60.0° |
| C9 | C4 | C3 | C2 | 20.6° | 90.0° |
| C4 | C9 | C8 | H1 | 180.0° | 180.0° |
| C4 | C9 | C8 | F | 178.0° | 180.0° |
| C9 | C4 | C5 | H3 | 179.0° | 180.0° |
| C9 | C4 | C3 | H5 | 140.4° | 30.0° |
| C9 | C4 | C3 | H6 | 99.3° | 150.0° |
| C3 | C2 | C1 | H7 | 119.7° | 120.0° |
| C3 | C2 | C1 | H8 | 119.7° | 120.0° |
| C3 | C2 | C1 | N | 150.8° | 65.0° |
| C3 | C2 | C1 | C | 88.5° | 175.0° |
| C3 | C2 | C1 | H2 | 32.0° | 55.0° |
| C2 | C3 | H5 | H6 | 120.5° | 120.0° |
| C3 | C2 | H7 | H8 | 120.9° | 120.1° |
| F | C8 | C9 | H1 | 2.0° | 0.0° |
| C2 | C1 | N | C | 121.7° | 120.0° |
| C2 | C1 | N | H2 | 119.0° | 120.0° |
| C2 | C1 | C | H2 | 120.5° | 119.9° |
| C1 | C2 | C3 | H5 | 27.2° | 60.0° |
| C1 | C2 | C3 | H6 | 93.1° | 60.0° |
| C1 | C2 | H7 | H8 | 121.0° | 119.9° |
| C2 | C1 | C | H9 | 180.0° | 60.1° |
| C2 | C1 | C | H10 | 60.0° | 60.0° |
| C2 | C1 | C | H11 | 60.0° | 180.0° |
| C2 | C1 | N | H12 | 180.0° | 56.1° |
| C2 | C1 | N | H13 | 60.0° | 180.0° |
| N | C1 | C | H2 | 119.1° | 120.1° |
| N | C1 | C2 | H7 | 31.1° | 175.0° |
| N | C1 | C2 | H8 | 89.6° | 55.0° |
| N | C1 | C | H9 | 59.5° | 59.9° |
| N | C1 | C | H10 | 60.4° | 180.0° |
| N | C1 | C | H11 | 179.5° | 60.0° |
| C1 | N | H12 | H13 | 120.0° | 123.9° |
| C | C1 | C2 | H7 | 151.8° | 55.0° |
| C | C1 | C2 | H8 | 31.2° | 65.0° |
| C1 | C | H9 | H10 | 120.0° | 120.1° |
| C1 | C | H9 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 119.9° |
| C | C1 | N | H12 | 58.3° | 63.9° |
| C | C1 | N | H13 | 178.3° | 60.0° |
| H2 | C1 | C2 | H7 | 87.7° | 65.0° |
| H2 | C1 | C2 | H8 | 151.7° | 175.1° |
| H2 | C1 | C | H9 | 59.6° | 180.0° |
| H2 | C1 | C | H10 | 179.5° | 59.9° |
| H2 | C1 | C | H11 | 60.4° | 60.0° |
| H2 | C1 | N | H12 | 61.0° | 176.1° |
| H2 | C1 | N | H13 | 59.0° | 60.0° |
| H3 | C5 | C6 | H4 | 0.1° | 0.0° |
| H5 | C3 | C2 | H7 | 146.9° | 60.0° |
| H5 | C3 | C2 | H8 | 92.5° | 180.0° |
| H6 | C3 | C2 | H7 | 26.6° | 180.0° |
| H6 | C3 | C2 | H8 | 147.2° | 60.0° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
